2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C28H29F3N4O2S — CID 3866117

IUPAC2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N4O2S/c29-28(30,31)24-9-4-5-10-25(24)33-26(36)19-34-15-6-16-35(18-17-34)27(38)32-22-11-13-23(14-12-22)37-20-21-7-2-1-3-8-21/h1-5,7-14H,6,15-20H2,(H,32,38)(H,33,36)
InChIKeyQUVQUWFNMQTLTM-UHFFFAOYSA-N
MW542.63 g/mol
LogP5.63
Rot. Bonds7

About 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3866117) has the molecular formula C28H29F3N4O2S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3866117
Molecular FormulaC28H29F3N4O2S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC Name2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N4O2S/c29-28(30,31)24-9-4-5-10-25(24)33-26(36)19-34-15-6-16-35(18-17-34)27(38)32-22-11-13-23(14-12-22)37-20-21-7-2-1-3-8-21/h1-5,7-14H,6,15-20H2,(H,32,38)(H,33,36)
InChIKeyQUVQUWFNMQTLTM-UHFFFAOYSA-N
XLogP5.63
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3783930
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3692227
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 55457980
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3866117) is 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QUVQUWFNMQTLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S/c29-28(30,31)24-9-4-5-10-25(24)33-26(36)19-34-15-6-16-35(18-17-34)27(38)32-22-11-13-23(14-12-22)37-20-21-7-2-1-3-8-21/h1-5,7-14H,6,15-20H2,(H,32,38)(H,33,36).
What are the key properties of 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 542.63 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3866117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).